4-(dimethylamino)naphthalene-1-carbaldehyde

• ChemBase ID: 150898
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: CN(C)c1ccc(c2c1cccc2)C=O
• Canonical SMILES: O=Cc1ccc(c2c1cccc2)N(C)C
• InChI: InChI=1S/C13H13NO/c1-14(2)13-8-7-10(9-15)11-5-3-4-6-12(11)13/h3-9H,1-2H3
• InChIKey: XCQFZIFIUMBSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)naphthalene-1-carbaldehyde
• IUPAC Traditional name: 4-(dimethylamino)naphthalene-1-carbaldehyde
• Synonyms: 4-Dimethylamino-1-naphthaldehyde; 4-二甲氨基-1-萘醛

Database IDs

• CAS Number: 1971-81-9
• MDL Number: MFCD00010371
• PubChem SID: 162245058; 24856453
• PubChem CID: 608052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.773283
• LogD (pH = 7.4): 2.7831416
• Log P: 2.7832687
• Molar Refractivity: 63.5208 cm^3
• Polarizability: 24.62302 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)2NC10H6CHO

DETAILS

Sigma Aldrich - 272086

Packaging
1 g in glass bottle